5770870
  -OEChem-04242421092D

 33 35  0     0  0  0  0  0  0999 V2000
    3.6493    0.2078    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0258   -1.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540    1.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3296    0.7648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9691   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486   -0.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6540   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9630    0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3450    0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3390   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9784    0.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3595   -0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773   -0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0047   -1.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540    1.7403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406   -1.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1632    1.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -0.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2873    0.1273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312    0.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -0.1899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -0.9271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -1.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -2.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -1.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1313   -2.1431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6117   -1.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8781   -0.9292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5770870

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
317

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/gAAHgQYAAAADAyF3wKz9v7JlAiiAyZiZACS3C/hMrAdmSA2fJiMbuLE+duUtChs2BPI6Cew0LIOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-isopropylsulfanyl-8-methoxy-5H-[1,2,4]triazino[5,6-b]indole

> <PUBCHEM_IUPAC_CAS_NAME>
8-methoxy-3-(propan-2-ylthio)-5H-[1,2,4]triazino[5,6-b]indole

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-methoxy-3-propan-2-ylsulfanyl-5<I>H</I>-[1,2,4]triazino[5,6-b]indole

> <PUBCHEM_IUPAC_NAME>
8-methoxy-3-propan-2-ylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-methoxy-3-propan-2-ylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(isopropylthio)-8-methoxy-5H-[1,2,4]triazin[5,6-b]indole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N4OS/c1-7(2)19-13-15-12-11(16-17-13)9-6-8(18-3)4-5-10(9)14-12/h4-7H,1-3H3,(H,14,15,17)

> <PUBCHEM_IUPAC_INCHIKEY>
JNPLFCZSOIJARC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
274.08883226

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
274.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)SC1=NC2=C(C3=C(N2)C=CC(=C3)OC)N=N1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)SC1=NC2=C(C3=C(N2)C=CC(=C3)OC)N=N1

> <PUBCHEM_CACTVS_TPSA>
89

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.08883226

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  15  8
13  15  8
3  10  8
3  8  8
4  10  8
4  16  8
5  6  8
5  9  8
6  16  8
7  11  8
7  8  8
7  9  8
8  12  8
9  10  8

$$$$